二维网状结构三丁基锡3-羟基吡啶-2-甲酸酯的合成、结构研究  

Syntheses and Structures of Tri(butyl)tin 3-hydroxy-2-pyridinecarboxylate with Two Dimensional Network Structure

作　　者：冯泳兰[1,2] 张复兴[1,2] 邝代治[1,2] 唐斯萍[1,2] 许志锋[1,2] 庾江喜[1,2] 蒋伍玖[1,2] 朱小明[1,2] 谭宇星 杨春林[2] 

机构地区：[1]功能金属有机材料湖南省普通高等学校重点实验室,湖南衡阳421008 [2]衡阳师范学院化学与材料科学学院,湖南衡阳421008

出　　处：《衡阳师范学院学报》2016年第6期48-53,共6页Journal of Hengyang Normal University

基　　金：湖南省高校创新平台开放基金资助项目(16K011);湖南省自然科学基金项目(13JJ3112)

摘　　要：氧化双(三正丁基锡)与3-羟基吡啶-2-甲酸反应,合成三丁基锡3-羟基吡啶-2-甲酸酯化合物,经X-射线衍射确定了化合物的晶体结构,化合物为三斜晶系,P1-空间群,晶胞数据:a=1.054 69(19)nm,b=1.083 55(19)nm,c=1.911 0(3)nm,β=100.547(7)°。分子结构的中心锡与配基原子形成五配位变形三角双锥,羧基氧原子与Sn原子相互桥联,构成一维链状超分子结构,两相邻链之间,通过吡啶上的3-位羟基氧、4位吡啶氢原子交叉形成氢键作用构成二维网状结构。Sn2-C单键旋转在一定范围受阻,Sn2-C单键旋转的起始(α=0)构象处于低能状态,表明化合物的二维网层状为稳定结构。并在HF/Lanl2dz水平对化合物的前沿轨道组成、稳定性和原子电荷布居进行讨论。The Tri （n-butyl）tin 3-hydroxypyridine-2-carboxylate have been synthesized via the reaction of the 3- Hydroxypyridine-2-carboxylic acid with the bis（tributyltin） oxide,and the crystal structure has been determined by X-ray dif- fraction.The crystal belongs to triclinic space group P1 with a=l. 054 69（19） nm,b=1. 083 55（19） nm,c=l. 911 0（3） nm,β = 100.547（7）~.In the molecular structure of the compound,the tin atoms are five coordinated in a distorted trigonal bipyramidal geometry.A one dimensional linear polymer is formed through an interaction between the （） atoms of carboxy1 and tin atoms,a 2D supramolecular framework is formed by intermolecular C-H… O bonds. The conformational analysis of compound in the crystal structure were investigated, and showed that the rotational barrier about the Sn-C bond is larger, their rotation about the bonds is sterically hindered.As a result, the crystal structure is the most stable conformation.The stability,atomic charge popu-lations,frontier orbital composition of the compound were discussed with HF/ Lan12dz basis set and G03W program.

关 键 词：三丁基锡3-羟基吡啶-2-甲酸酯 合成 二维网状结构 

分 类 号：O625.45[理学—有机化学]